CID 19623311

1006484-27-0

Structural Information

Molecular Formula

C₆H₇N₃O₃

SMILES

CN1C(=C(C=N1)C(=O)N)C(=O)O

InChI

InChI=1S/C6H7N3O3/c1-9-4(6(11)12)3(2-8-9)5(7)10/h2H,1H3,(H2,7,10)(H,11,12)

InChIKey

UAKJCPBNPZVVFY-UHFFFAOYSA-N

Compound name

4-carbamoyl-1-methylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 169.04874 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	170.056016	132.5
[M+Na]+	192.037958	141.5
[M-H]-	168.041464	132.6
[M+NH4]+	187.082563	150.9
[M+K]+	208.011898	140.3
[M+H-H2O]+	152.046000	125.9
[M+HCOO]-	214.046941	154.1
[M+CH3COO]-	228.062591	178.0
[M+Na-2H]-	190.023406	135.0
[M]+	169.04819142	131.7
[M]-	169.04928858	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe